REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qpf_1_D DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAVDVAV KVFKKTSEGS WEPFASGKTA ESGELHGLTT DATA SEQUENCE DEKFVEGVYR VELDTKSYWK TLGISPFHEF ADVVFTANDS GHRHYTIAAL DATA SEQUENCE LSPYSYSTTA VVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.169 177.300 -0.218 0.000 1.155 11 P CA 0.000 62.830 63.100 -0.451 0.000 0.800 11 P CB 0.000 31.645 31.700 -0.093 0.000 0.726 12 L N 1.471 122.512 121.223 -0.304 0.000 2.568 12 L HA 0.588 4.928 4.340 -0.001 0.000 0.262 12 L C -1.230 175.519 176.870 -0.202 0.000 0.980 12 L CA -0.344 54.315 54.840 -0.301 0.000 0.882 12 L CB 1.505 43.152 42.059 -0.686 0.000 1.198 12 L HN -0.050 nan 8.230 nan 0.000 0.425 13 M N 4.183 123.703 119.600 -0.132 0.000 2.508 13 M HA 0.706 5.186 4.480 -0.001 0.000 0.327 13 M C -0.957 175.245 176.300 -0.162 0.000 1.160 13 M CA -0.932 54.264 55.300 -0.174 0.000 0.980 13 M CB 2.322 34.835 32.600 -0.146 0.000 1.693 13 M HN 0.248 nan 8.290 nan 0.000 0.452 14 V N 2.057 121.847 119.914 -0.208 0.000 2.604 14 V HA 0.561 4.680 4.120 -0.001 0.000 0.305 14 V C -0.662 175.324 176.094 -0.181 0.000 1.043 14 V CA -0.774 61.429 62.300 -0.162 0.000 0.888 14 V CB 2.056 33.794 31.823 -0.141 0.000 0.995 14 V HN 0.768 nan 8.190 nan 0.000 0.429 15 K N 3.258 123.578 120.400 -0.133 0.000 2.507 15 K HA 0.780 5.099 4.320 -0.001 0.000 0.251 15 K C -1.937 174.600 176.600 -0.104 0.000 0.943 15 K CA -0.439 55.778 56.287 -0.117 0.000 0.794 15 K CB 2.135 34.584 32.500 -0.085 0.000 1.188 15 K HN 0.491 nan 8.250 nan 0.000 0.428 16 V N 5.412 125.253 119.914 -0.120 0.000 2.588 16 V HA 0.507 4.626 4.120 -0.001 0.000 0.304 16 V C -0.552 175.463 176.094 -0.130 0.000 1.042 16 V CA -0.908 61.305 62.300 -0.145 0.000 0.877 16 V CB 1.542 33.229 31.823 -0.226 0.000 0.996 16 V HN 0.700 nan 8.190 nan 0.000 0.425 17 L N 2.926 124.092 121.223 -0.096 0.000 2.333 17 L HA 0.654 4.993 4.340 -0.001 0.000 0.269 17 L C -0.750 176.097 176.870 -0.038 0.000 1.010 17 L CA -0.556 54.253 54.840 -0.052 0.000 0.818 17 L CB 2.262 44.318 42.059 -0.005 0.000 1.306 17 L HN 0.587 nan 8.230 nan 0.000 0.430 18 D N 1.180 121.587 120.400 0.011 0.000 2.392 18 D HA 0.346 4.985 4.640 -0.001 0.000 0.228 18 D C 0.385 176.789 176.300 0.173 0.000 1.074 18 D CA -0.320 53.745 54.000 0.108 0.000 0.838 18 D CB 2.239 43.115 40.800 0.127 0.000 1.067 18 D HN 0.611 nan 8.370 nan 0.000 0.511 19 A N 3.310 126.268 122.820 0.230 0.000 2.167 19 A HA 0.016 4.335 4.320 -0.001 0.000 0.214 19 A C 1.869 179.566 177.584 0.187 0.000 1.151 19 A CA 0.490 52.637 52.037 0.182 0.000 0.735 19 A CB 0.174 19.275 19.000 0.168 0.000 0.802 19 A HN 0.482 nan 8.150 nan 0.000 0.467 20 V N -0.700 119.377 119.914 0.271 0.000 2.599 20 V HA -0.060 4.059 4.120 -0.001 0.000 0.245 20 V C 2.390 178.591 176.094 0.179 0.000 1.046 20 V CA 1.689 64.126 62.300 0.229 0.000 1.065 20 V CB -0.476 31.538 31.823 0.317 0.000 0.703 20 V HN 0.521 nan 8.190 nan 0.000 0.464 21 R N -0.182 120.432 120.500 0.189 0.000 2.265 21 R HA 0.296 4.635 4.340 -0.001 0.000 0.194 21 R C 1.311 177.669 176.300 0.097 0.000 0.931 21 R CA 0.638 56.817 56.100 0.132 0.000 1.032 21 R CB 0.410 30.789 30.300 0.131 0.000 0.980 21 R HN 0.510 nan 8.270 nan 0.000 0.497 22 G N 1.957 110.817 108.800 0.099 0.000 2.324 22 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 22 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 22 G C -0.245 174.690 174.900 0.058 0.000 1.079 22 G CA 0.465 45.608 45.100 0.071 0.000 1.026 22 G HN 0.435 nan 8.290 nan 0.000 0.506 23 S N -1.696 114.040 115.700 0.060 0.000 2.615 23 S HA 0.853 5.322 4.470 -0.001 0.000 0.269 23 S C -3.221 171.396 174.600 0.029 0.000 1.161 23 S CA -1.337 56.889 58.200 0.044 0.000 0.817 23 S CB 2.545 65.777 63.200 0.053 0.000 1.131 23 S HN 0.134 nan 8.310 nan 0.000 0.467 24 P HA 0.342 nan 4.420 nan 0.000 0.267 24 P C -0.899 176.389 177.300 -0.020 0.000 1.200 24 P CA -0.014 63.078 63.100 -0.012 0.000 0.772 24 P CB 0.213 31.908 31.700 -0.008 0.000 0.855 25 A N 3.490 126.245 122.820 -0.108 0.000 2.343 25 A HA 0.381 4.700 4.320 -0.001 0.000 0.305 25 A C -0.096 177.402 177.584 -0.143 0.000 1.308 25 A CA -0.319 51.576 52.037 -0.236 0.000 0.949 25 A CB -0.406 18.196 19.000 -0.663 0.000 1.148 25 A HN 0.362 nan 8.150 nan 0.000 0.545 26 V N 2.830 122.779 119.914 0.058 0.000 2.539 26 V HA 0.323 4.442 4.120 -0.001 0.000 0.292 26 V C 0.626 176.772 176.094 0.086 0.000 1.045 26 V CA 0.193 62.521 62.300 0.047 0.000 0.945 26 V CB 1.066 32.919 31.823 0.050 0.000 0.993 26 V HN 1.035 nan 8.190 nan 0.000 0.464 27 D N 1.929 122.343 120.400 0.022 0.000 2.907 27 D HA -0.148 4.491 4.640 -0.001 0.000 0.226 27 D C -0.173 176.145 176.300 0.030 0.000 1.141 27 D CA 0.657 54.671 54.000 0.023 0.000 0.779 27 D CB -0.648 40.171 40.800 0.031 0.000 1.095 27 D HN 0.321 nan 8.370 nan 0.000 0.430 28 V N 0.427 120.321 119.914 -0.033 0.000 2.470 28 V HA 0.517 4.636 4.120 -0.001 0.000 0.276 28 V C 1.218 177.271 176.094 -0.069 0.000 1.040 28 V CA -0.023 62.228 62.300 -0.082 0.000 1.008 28 V CB 1.069 32.749 31.823 -0.239 0.000 0.990 28 V HN 0.397 nan 8.190 nan 0.000 0.477 29 A N 5.814 128.610 122.820 -0.041 0.000 2.450 29 A HA 0.583 4.903 4.320 -0.001 0.000 0.255 29 A C -0.278 177.267 177.584 -0.065 0.000 1.096 29 A CA -0.186 51.824 52.037 -0.046 0.000 0.778 29 A CB 0.348 19.333 19.000 -0.024 0.000 1.031 29 A HN 0.702 nan 8.150 nan 0.000 0.494 30 V N 3.966 123.832 119.914 -0.081 0.000 2.487 30 V HA 0.385 4.504 4.120 -0.001 0.000 0.298 30 V C -0.101 175.924 176.094 -0.116 0.000 1.028 30 V CA -0.640 61.603 62.300 -0.094 0.000 0.860 30 V CB 1.644 33.407 31.823 -0.101 0.000 0.991 30 V HN 0.922 nan 8.190 nan 0.000 0.427 31 K N 3.441 123.760 120.400 -0.136 0.000 2.270 31 K HA 0.797 5.116 4.320 -0.001 0.000 0.255 31 K C -1.359 175.062 176.600 -0.298 0.000 0.936 31 K CA -0.737 55.395 56.287 -0.259 0.000 0.809 31 K CB 2.651 34.980 32.500 -0.284 0.000 1.131 31 K HN 0.430 nan 8.250 nan 0.000 0.427 32 V N 3.824 123.516 119.914 -0.369 0.000 2.555 32 V HA 0.517 4.636 4.120 -0.001 0.000 0.302 32 V C -0.889 175.006 176.094 -0.331 0.000 1.038 32 V CA -0.807 61.386 62.300 -0.179 0.000 0.887 32 V CB 0.779 32.645 31.823 0.072 0.000 0.991 32 V HN 0.558 nan 8.190 nan 0.000 0.434 33 F N 2.427 122.424 119.950 0.078 0.000 2.561 33 F HA 0.666 5.192 4.527 -0.001 0.000 0.321 33 F C 0.051 175.983 175.800 0.220 0.000 1.065 33 F CA -0.825 57.269 58.000 0.155 0.000 0.934 33 F CB 2.022 41.033 39.000 0.019 0.000 1.215 33 F HN 0.288 nan 8.300 nan 0.000 0.471 34 K N 2.105 122.746 120.400 0.402 0.000 2.345 34 K HA 0.367 4.686 4.320 -0.001 0.000 0.255 34 K C -0.943 175.697 176.600 0.068 0.000 0.934 34 K CA -0.830 55.445 56.287 -0.019 0.000 0.801 34 K CB 1.631 33.986 32.500 -0.241 0.000 1.137 34 K HN 0.645 nan 8.250 nan 0.000 0.424 35 K N 2.188 122.463 120.400 -0.209 0.000 2.350 35 K HA 0.049 4.368 4.320 -0.001 0.000 0.279 35 K C -0.033 176.380 176.600 -0.312 0.000 1.027 35 K CA -0.034 55.952 56.287 -0.503 0.000 0.969 35 K CB 0.707 32.744 32.500 -0.771 0.000 0.954 35 K HN 0.759 nan 8.250 nan 0.000 0.474 36 T N 0.039 114.437 114.554 -0.259 0.000 2.847 36 T HA 0.105 4.454 4.350 -0.001 0.000 0.279 36 T C 1.170 175.763 174.700 -0.179 0.000 0.984 36 T CA -0.661 61.342 62.100 -0.163 0.000 0.988 36 T CB 1.432 70.237 68.868 -0.105 0.000 1.040 36 T HN 0.462 nan 8.240 nan 0.000 0.528 37 S N -0.250 115.375 115.700 -0.124 0.000 2.399 37 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 37 S C 1.783 176.314 174.600 -0.114 0.000 1.022 37 S CA 1.316 59.449 58.200 -0.111 0.000 0.983 37 S CB -0.476 62.679 63.200 -0.075 0.000 0.803 37 S HN 0.877 nan 8.310 nan 0.000 0.480 38 E N 0.227 120.361 120.200 -0.110 0.000 2.358 38 E HA 0.054 4.403 4.350 -0.001 0.000 0.195 38 E C 1.228 177.745 176.600 -0.138 0.000 1.010 38 E CA 0.512 56.851 56.400 -0.102 0.000 0.856 38 E CB -0.055 29.599 29.700 -0.078 0.000 0.795 38 E HN 0.554 nan 8.360 nan 0.000 0.504 39 G N 0.669 109.348 108.800 -0.201 0.000 2.184 39 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.206 39 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.206 39 G C 0.191 174.862 174.900 -0.382 0.000 0.995 39 G CA 0.328 45.261 45.100 -0.279 0.000 0.651 39 G HN 0.390 nan 8.290 nan 0.000 0.511 40 S N -0.750 114.762 115.700 -0.314 0.000 2.654 40 S HA 0.691 5.160 4.470 -0.001 0.000 0.283 40 S C -0.179 174.204 174.600 -0.361 0.000 1.180 40 S CA -0.815 57.205 58.200 -0.301 0.000 1.021 40 S CB 1.249 64.379 63.200 -0.117 0.000 1.018 40 S HN 0.415 nan 8.310 nan 0.000 0.532 41 W N 1.484 122.738 121.300 -0.078 0.000 2.335 41 W HA 0.390 5.049 4.660 -0.001 0.000 0.306 41 W C 0.620 177.179 176.519 0.067 0.000 1.216 41 W CA -0.490 56.823 57.345 -0.052 0.000 1.237 41 W CB 0.565 29.879 29.460 -0.244 0.000 1.243 41 W HN 0.784 nan 8.180 nan 0.000 0.493 42 E N 3.784 124.220 120.200 0.394 0.000 2.207 42 E HA 0.531 4.881 4.350 -0.001 0.000 0.270 42 E C -2.626 174.242 176.600 0.446 0.000 0.927 42 E CA -2.751 53.855 56.400 0.345 0.000 0.799 42 E CB 1.628 31.443 29.700 0.191 0.000 1.172 42 E HN 0.025 nan 8.360 nan 0.000 0.404 43 P HA -0.029 nan 4.420 nan 0.000 0.265 43 P C -1.142 176.230 177.300 0.120 0.000 1.193 43 P CA 0.107 63.246 63.100 0.065 0.000 0.765 43 P CB 0.239 31.942 31.700 0.005 0.000 0.823 44 F N 2.752 122.634 119.950 -0.114 0.000 2.581 44 F HA 0.596 5.123 4.527 -0.001 0.000 0.278 44 F C 0.009 175.775 175.800 -0.057 0.000 1.000 44 F CA 0.521 58.519 58.000 -0.004 0.000 1.230 44 F CB 0.438 39.520 39.000 0.136 0.000 1.008 44 F HN 0.401 nan 8.300 nan 0.000 0.695 45 A N -0.211 122.535 122.820 -0.124 0.000 2.586 45 A HA 0.673 4.992 4.320 -0.001 0.000 0.291 45 A C -1.150 176.329 177.584 -0.174 0.000 1.062 45 A CA 0.064 51.976 52.037 -0.210 0.000 0.666 45 A CB 0.620 19.502 19.000 -0.197 0.000 1.281 45 A HN 0.610 nan 8.150 nan 0.000 0.421 46 S N -0.867 114.738 115.700 -0.159 0.000 2.587 46 S HA 0.965 5.435 4.470 -0.001 0.000 0.269 46 S C -0.223 174.311 174.600 -0.111 0.000 1.154 46 S CA 0.172 58.286 58.200 -0.143 0.000 0.824 46 S CB 1.094 64.204 63.200 -0.151 0.000 1.118 46 S HN 2.740 nan 8.310 nan 0.000 0.462 47 G N 0.525 109.267 108.800 -0.098 0.000 2.341 47 G HA2 0.574 4.533 3.960 -0.001 0.000 0.299 47 G HA3 0.574 4.533 3.960 -0.001 0.000 0.299 47 G C -2.353 172.504 174.900 -0.071 0.000 1.274 47 G CA -0.899 44.154 45.100 -0.078 0.000 0.853 47 G HN 0.756 nan 8.290 nan 0.000 0.493 48 K N 0.346 120.709 120.400 -0.061 0.000 2.422 48 K HA 0.593 4.912 4.320 -0.001 0.000 0.251 48 K C -0.195 176.369 176.600 -0.059 0.000 0.933 48 K CA -0.681 55.573 56.287 -0.055 0.000 0.798 48 K CB 2.201 34.678 32.500 -0.037 0.000 1.238 48 K HN 0.816 nan 8.250 nan 0.000 0.428 49 T N -0.353 114.158 114.554 -0.071 0.000 2.930 49 T HA 0.364 4.714 4.350 -0.001 0.000 0.306 49 T C 0.566 175.241 174.700 -0.042 0.000 1.045 49 T CA -0.748 61.306 62.100 -0.076 0.000 1.134 49 T CB 1.086 69.890 68.868 -0.107 0.000 0.961 49 T HN 0.587 nan 8.240 nan 0.000 0.545 50 A N 2.352 125.156 122.820 -0.027 0.000 2.275 50 A HA 0.384 4.703 4.320 -0.001 0.000 0.282 50 A C 1.638 179.220 177.584 -0.004 0.000 1.275 50 A CA -0.616 51.418 52.037 -0.004 0.000 0.842 50 A CB -0.047 18.966 19.000 0.021 0.000 1.280 50 A HN 0.891 nan 8.150 nan 0.000 0.508 51 E N 0.171 120.374 120.200 0.005 0.000 2.265 51 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 51 E C 2.156 178.759 176.600 0.006 0.000 0.996 51 E CA 1.538 57.942 56.400 0.007 0.000 0.832 51 E CB -0.425 29.279 29.700 0.008 0.000 0.756 51 E HN 0.713 nan 8.360 nan 0.000 0.491 52 S N -0.701 115.005 115.700 0.010 0.000 2.555 52 S HA 0.080 4.550 4.470 -0.001 0.000 0.230 52 S C 1.687 176.283 174.600 -0.007 0.000 0.978 52 S CA 0.775 58.983 58.200 0.013 0.000 0.934 52 S CB -0.023 63.200 63.200 0.039 0.000 0.766 52 S HN 0.312 nan 8.310 nan 0.000 0.533 53 G N 0.542 109.326 108.800 -0.027 0.000 2.162 53 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 53 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 53 G C -0.258 174.590 174.900 -0.088 0.000 0.976 53 G CA 0.338 45.399 45.100 -0.065 0.000 0.655 53 G HN 0.635 nan 8.290 nan 0.000 0.533 54 E N -0.825 119.332 120.200 -0.072 0.000 2.221 54 E HA 0.701 5.050 4.350 -0.001 0.000 0.268 54 E C -0.882 175.613 176.600 -0.174 0.000 0.933 54 E CA -1.066 55.245 56.400 -0.149 0.000 0.809 54 E CB 2.330 31.958 29.700 -0.120 0.000 1.190 54 E HN 0.238 nan 8.360 nan 0.000 0.406 55 L N 2.369 123.412 121.223 -0.300 0.000 2.372 55 L HA 0.376 4.716 4.340 -0.001 0.000 0.274 55 L C -1.544 175.110 176.870 -0.360 0.000 0.988 55 L CA -0.221 54.483 54.840 -0.226 0.000 0.833 55 L CB 0.849 42.814 42.059 -0.157 0.000 1.236 55 L HN 0.551 nan 8.230 nan 0.000 0.410 56 H N 2.766 121.798 119.070 -0.062 0.000 2.676 56 H HA 0.739 5.294 4.556 -0.001 0.000 0.352 56 H C 0.829 176.113 175.328 -0.074 0.000 1.193 56 H CA -0.130 55.878 56.048 -0.067 0.000 1.243 56 H CB 1.741 31.472 29.762 -0.051 0.000 1.751 56 H HN 0.808 nan 8.280 nan 0.000 0.567 57 G N 0.358 109.190 108.800 0.053 0.000 2.176 57 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.252 57 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.252 57 G C 0.833 175.696 174.900 -0.061 0.000 1.024 57 G CA 0.570 45.663 45.100 -0.011 0.000 0.755 57 G HN 0.537 nan 8.290 nan 0.000 0.507 58 L N -1.145 120.023 121.223 -0.093 0.000 2.046 58 L HA 0.163 4.503 4.340 -0.001 0.000 0.208 58 L C 1.782 178.570 176.870 -0.137 0.000 1.077 58 L CA 2.137 56.905 54.840 -0.120 0.000 0.747 58 L CB -0.046 41.932 42.059 -0.133 0.000 0.896 58 L HN 0.521 nan 8.230 nan 0.000 0.432 59 T N -2.578 111.901 114.554 -0.125 0.000 2.671 59 T HA 0.406 4.755 4.350 -0.001 0.000 0.300 59 T C -0.943 173.734 174.700 -0.038 0.000 1.238 59 T CA -0.176 61.875 62.100 -0.082 0.000 1.020 59 T CB 1.565 70.456 68.868 0.039 0.000 1.503 59 T HN 0.145 nan 8.240 nan 0.000 0.497 60 T N -0.585 113.999 114.554 0.050 0.000 2.930 60 T HA 0.477 4.826 4.350 -0.001 0.000 0.290 60 T C 0.523 175.343 174.700 0.200 0.000 1.052 60 T CA -0.691 61.459 62.100 0.082 0.000 1.017 60 T CB 1.460 70.371 68.868 0.071 0.000 1.137 60 T HN 0.494 nan 8.240 nan 0.000 0.511 61 D N 0.453 120.984 120.400 0.218 0.000 2.158 61 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 61 D C 1.620 178.139 176.300 0.365 0.000 0.995 61 D CA 1.472 55.722 54.000 0.416 0.000 0.846 61 D CB 0.161 41.189 40.800 0.379 0.000 0.941 61 D HN 0.622 nan 8.370 nan 0.000 0.456 62 E N 0.574 120.897 120.200 0.204 0.000 2.046 62 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 62 E C 1.932 178.659 176.600 0.212 0.000 0.982 62 E CA 0.710 57.200 56.400 0.150 0.000 0.800 62 E CB -0.092 29.662 29.700 0.089 0.000 0.756 62 E HN 0.156 nan 8.360 nan 0.000 0.449 63 K N -0.518 120.026 120.400 0.240 0.000 2.217 63 K HA -0.047 4.272 4.320 -0.001 0.000 0.202 63 K C 0.136 177.049 176.600 0.521 0.000 1.051 63 K CA 0.237 56.706 56.287 0.303 0.000 0.952 63 K CB -0.033 32.591 32.500 0.206 0.000 0.736 63 K HN 0.039 nan 8.250 nan 0.000 0.453 64 F N 3.319 123.453 119.950 0.306 0.000 2.678 64 F HA 0.096 4.622 4.527 -0.001 0.000 0.358 64 F C -0.027 175.906 175.800 0.222 0.000 1.256 64 F CA -1.461 56.672 58.000 0.221 0.000 1.278 64 F CB -0.624 38.425 39.000 0.081 0.000 1.681 64 F HN -0.192 nan 8.300 nan 0.000 0.661 65 V N 1.271 121.309 119.914 0.206 0.000 3.264 65 V HA 0.284 4.403 4.120 -0.001 0.000 0.304 65 V C 0.538 176.618 176.094 -0.024 0.000 1.086 65 V CA -1.120 61.246 62.300 0.109 0.000 1.090 65 V CB 0.748 32.648 31.823 0.129 0.000 1.112 65 V HN 0.541 nan 8.190 nan 0.000 0.472 66 E N 0.623 120.816 120.200 -0.011 0.000 2.465 66 E HA 0.458 4.807 4.350 -0.001 0.000 0.260 66 E C 0.142 176.684 176.600 -0.096 0.000 0.980 66 E CA 0.801 57.172 56.400 -0.048 0.000 0.927 66 E CB 0.053 29.746 29.700 -0.011 0.000 0.934 66 E HN 1.268 nan 8.360 nan 0.000 0.459 67 G N 1.629 110.339 108.800 -0.149 0.000 2.315 67 G HA2 0.214 4.173 3.960 -0.001 0.000 0.294 67 G HA3 0.214 4.173 3.960 -0.001 0.000 0.294 67 G C -1.505 173.167 174.900 -0.381 0.000 1.300 67 G CA -0.587 44.320 45.100 -0.321 0.000 0.843 67 G HN 0.448 nan 8.290 nan 0.000 0.527 68 V N 0.769 120.408 119.914 -0.458 0.000 2.370 68 V HA 0.607 4.726 4.120 -0.001 0.000 0.279 68 V C -0.895 174.962 176.094 -0.396 0.000 1.029 68 V CA -0.436 61.678 62.300 -0.310 0.000 0.870 68 V CB 0.604 32.324 31.823 -0.172 0.000 0.984 68 V HN 0.574 nan 8.190 nan 0.000 0.451 69 Y N 3.374 123.492 120.300 -0.303 0.000 2.509 69 Y HA 0.681 5.231 4.550 -0.001 0.000 0.341 69 Y C 0.361 176.009 175.900 -0.420 0.000 1.038 69 Y CA -0.826 57.058 58.100 -0.360 0.000 1.089 69 Y CB 1.854 39.908 38.460 -0.677 0.000 1.241 69 Y HN 0.493 nan 8.280 nan 0.000 0.468 70 R N 2.076 122.464 120.500 -0.186 0.000 2.435 70 R HA 0.646 4.986 4.340 -0.001 0.000 0.308 70 R C -2.317 173.932 176.300 -0.085 0.000 0.975 70 R CA -0.519 55.366 56.100 -0.359 0.000 0.867 70 R CB 1.020 30.648 30.300 -1.119 0.000 1.171 70 R HN 0.583 nan 8.270 nan 0.000 0.470 71 V N 4.390 124.302 119.914 -0.002 0.000 2.333 71 V HA 0.255 4.374 4.120 -0.001 0.000 0.274 71 V C -0.084 176.003 176.094 -0.012 0.000 1.028 71 V CA -0.514 61.807 62.300 0.035 0.000 0.851 71 V CB 1.258 33.153 31.823 0.120 0.000 1.000 71 V HN 0.751 nan 8.190 nan 0.000 0.456 72 E N 5.452 125.629 120.200 -0.039 0.000 2.113 72 E HA 0.504 4.853 4.350 -0.001 0.000 0.273 72 E C -1.164 175.389 176.600 -0.077 0.000 0.924 72 E CA -0.630 55.716 56.400 -0.091 0.000 0.764 72 E CB 1.093 30.690 29.700 -0.171 0.000 1.104 72 E HN 0.647 nan 8.360 nan 0.000 0.406 73 L N 3.892 125.073 121.223 -0.070 0.000 2.276 73 L HA 0.257 4.596 4.340 -0.001 0.000 0.286 73 L C 0.234 177.096 176.870 -0.013 0.000 1.061 73 L CA -0.733 54.060 54.840 -0.078 0.000 0.807 73 L CB 0.945 42.920 42.059 -0.140 0.000 1.177 73 L HN 0.561 nan 8.230 nan 0.000 0.429 74 D N 1.970 122.369 120.400 -0.002 0.000 2.551 74 D HA -0.003 4.636 4.640 -0.001 0.000 0.223 74 D C 1.455 177.797 176.300 0.070 0.000 1.144 74 D CA -0.103 53.937 54.000 0.067 0.000 1.025 74 D CB 0.622 41.451 40.800 0.049 0.000 1.085 74 D HN 0.665 nan 8.370 nan 0.000 0.506 75 T N -0.348 114.259 114.554 0.088 0.000 2.867 75 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 75 T C 1.774 176.635 174.700 0.268 0.000 1.057 75 T CA 0.743 62.914 62.100 0.119 0.000 1.136 75 T CB 0.055 69.015 68.868 0.153 0.000 0.874 75 T HN 0.250 nan 8.240 nan 0.000 0.466 76 K N 1.019 121.561 120.400 0.237 0.000 2.026 76 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 76 K C 2.589 179.300 176.600 0.185 0.000 1.048 76 K CA 1.445 57.868 56.287 0.226 0.000 0.929 76 K CB -0.308 32.273 32.500 0.136 0.000 0.713 76 K HN 0.340 nan 8.250 nan 0.000 0.439 77 S N 0.156 115.935 115.700 0.131 0.000 2.382 77 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 77 S C 1.584 176.221 174.600 0.063 0.000 1.027 77 S CA 1.218 59.469 58.200 0.085 0.000 0.991 77 S CB -0.471 62.767 63.200 0.064 0.000 0.823 77 S HN 0.415 nan 8.310 nan 0.000 0.469 78 Y N 0.858 121.112 120.300 -0.076 0.000 2.097 78 Y HA -0.231 4.318 4.550 -0.002 0.000 0.282 78 Y C 1.870 177.646 175.900 -0.207 0.000 1.152 78 Y CA 1.487 59.455 58.100 -0.220 0.000 1.136 78 Y CB -0.547 37.664 38.460 -0.414 0.000 0.975 78 Y HN 0.293 nan 8.280 nan 0.000 0.498 79 W N 0.572 121.888 121.300 0.027 0.000 2.409 79 W HA -0.074 4.585 4.660 -0.001 0.000 0.299 79 W C 2.432 178.903 176.519 -0.080 0.000 1.203 79 W CA 1.112 58.428 57.345 -0.047 0.000 1.298 79 W CB -0.186 29.323 29.460 0.081 0.000 1.127 79 W HN -0.131 nan 8.180 nan 0.000 0.528 80 K N -0.362 120.143 120.400 0.175 0.000 2.097 80 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 80 K C 1.803 178.415 176.600 0.020 0.000 1.049 80 K CA 1.784 58.125 56.287 0.089 0.000 0.933 80 K CB -0.574 31.970 32.500 0.072 0.000 0.717 80 K HN 0.039 nan 8.250 nan 0.000 0.442 81 T N 1.671 116.199 114.554 -0.043 0.000 2.833 81 T HA -0.073 4.276 4.350 -0.001 0.000 0.269 81 T C 1.450 176.093 174.700 -0.095 0.000 1.054 81 T CA 0.944 62.994 62.100 -0.083 0.000 1.135 81 T CB -0.014 68.773 68.868 -0.135 0.000 0.869 81 T HN 0.142 nan 8.240 nan 0.000 0.466 82 L N 0.489 121.639 121.223 -0.122 0.000 2.627 82 L HA 0.299 4.638 4.340 -0.001 0.000 0.232 82 L C 1.650 178.537 176.870 0.028 0.000 1.150 82 L CA 0.038 54.838 54.840 -0.068 0.000 0.917 82 L CB -0.425 41.571 42.059 -0.105 0.000 1.104 82 L HN 0.424 nan 8.230 nan 0.000 0.445 83 G N 1.097 109.918 108.800 0.036 0.000 2.160 83 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 83 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 83 G C -0.009 174.935 174.900 0.074 0.000 1.022 83 G CA -0.054 45.075 45.100 0.048 0.000 0.741 83 G HN 0.340 nan 8.290 nan 0.000 0.508 84 I N 0.512 121.153 120.570 0.118 0.000 2.465 84 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 84 I C 0.260 176.441 176.117 0.107 0.000 1.014 84 I CA -0.765 60.605 61.300 0.118 0.000 1.093 84 I CB 2.165 40.272 38.000 0.178 0.000 1.267 84 I HN 0.086 nan 8.210 nan 0.000 0.431 85 S N 7.719 123.449 115.700 0.051 0.000 2.411 85 S HA 0.451 4.920 4.470 -0.001 0.000 0.294 85 S C -2.125 172.437 174.600 -0.064 0.000 1.115 85 S CA -1.163 57.050 58.200 0.023 0.000 1.071 85 S CB 0.270 63.485 63.200 0.026 0.000 0.967 85 S HN 0.374 nan 8.310 nan 0.000 0.488 86 P HA 0.308 nan 4.420 nan 0.000 0.283 86 P C 0.392 177.481 177.300 -0.351 0.000 1.278 86 P CA -0.734 62.210 63.100 -0.260 0.000 0.834 86 P CB 0.676 32.372 31.700 -0.007 0.000 1.150 87 F N 0.443 119.963 119.950 -0.717 0.000 2.179 87 F HA 0.043 4.569 4.527 -0.002 0.000 0.292 87 F C 0.876 176.408 175.800 -0.446 0.000 1.089 87 F CA 0.944 58.503 58.000 -0.735 0.000 1.295 87 F CB -0.599 37.803 39.000 -0.996 0.000 1.041 87 F HN 0.275 nan 8.300 nan 0.000 0.487 88 H N 0.658 119.671 119.070 -0.095 0.000 2.562 88 H HA 0.156 4.711 4.556 -0.001 0.000 0.352 88 H C 1.257 176.462 175.328 -0.204 0.000 1.125 88 H CA -0.099 55.864 56.048 -0.141 0.000 1.379 88 H CB 0.658 30.509 29.762 0.149 0.000 1.464 88 H HN 0.076 nan 8.280 nan 0.000 0.563 89 E N 1.642 121.685 120.200 -0.262 0.000 2.106 89 E HA -0.043 4.306 4.350 -0.001 0.000 0.192 89 E C -0.198 176.342 176.600 -0.101 0.000 0.984 89 E CA 1.073 57.303 56.400 -0.283 0.000 0.806 89 E CB 0.131 29.512 29.700 -0.531 0.000 0.750 89 E HN 0.521 nan 8.360 nan 0.000 0.458 90 F N -2.509 117.487 119.950 0.077 0.000 3.122 90 F HA 0.637 5.163 4.527 -0.001 0.000 0.325 90 F C -1.602 174.156 175.800 -0.069 0.000 1.162 90 F CA -1.727 56.278 58.000 0.007 0.000 0.876 90 F CB 0.811 39.802 39.000 -0.015 0.000 1.429 90 F HN -0.235 nan 8.300 nan 0.000 0.484 91 A N 1.126 124.009 122.820 0.105 0.000 2.340 91 A HA 0.670 4.989 4.320 -0.001 0.000 0.297 91 A C -1.731 175.856 177.584 0.005 0.000 1.195 91 A CA -0.467 51.427 52.037 -0.238 0.000 0.769 91 A CB 0.348 18.758 19.000 -0.984 0.000 1.163 91 A HN 0.607 nan 8.150 nan 0.000 0.472 92 D N 1.135 121.636 120.400 0.168 0.000 2.210 92 D HA 0.512 5.151 4.640 -0.001 0.000 0.249 92 D C -0.533 175.828 176.300 0.102 0.000 1.078 92 D CA 0.145 54.199 54.000 0.090 0.000 0.875 92 D CB 1.890 42.745 40.800 0.092 0.000 1.175 92 D HN 0.181 nan 8.370 nan 0.000 0.440 93 V N 2.770 122.739 119.914 0.091 0.000 2.376 93 V HA 0.362 4.481 4.120 -0.001 0.000 0.287 93 V C -0.257 175.983 176.094 0.244 0.000 1.015 93 V CA -0.762 61.649 62.300 0.184 0.000 0.834 93 V CB 1.736 33.672 31.823 0.189 0.000 1.001 93 V HN 0.256 nan 8.190 nan 0.000 0.428 94 V N 6.578 126.638 119.914 0.243 0.000 2.448 94 V HA 0.769 4.888 4.120 -0.001 0.000 0.295 94 V C -0.561 175.716 176.094 0.305 0.000 1.025 94 V CA -0.558 61.840 62.300 0.164 0.000 0.859 94 V CB 1.307 33.198 31.823 0.112 0.000 0.988 94 V HN 0.836 nan 8.190 nan 0.000 0.431 95 F N 0.810 120.832 119.950 0.121 0.000 2.719 95 F HA 0.696 5.222 4.527 -0.002 0.000 0.309 95 F C -0.448 175.406 175.800 0.090 0.000 1.138 95 F CA -0.905 57.151 58.000 0.092 0.000 0.943 95 F CB 1.121 40.158 39.000 0.061 0.000 1.304 95 F HN 0.247 nan 8.300 nan 0.000 0.445 96 T N 2.148 116.822 114.554 0.199 0.000 2.817 96 T HA 0.707 5.056 4.350 -0.001 0.000 0.293 96 T C -0.153 174.657 174.700 0.182 0.000 0.964 96 T CA 0.032 62.190 62.100 0.098 0.000 1.085 96 T CB 1.039 69.953 68.868 0.076 0.000 0.921 96 T HN 0.937 nan 8.240 nan 0.000 0.502 97 A N 3.413 126.255 122.820 0.037 0.000 2.365 97 A HA 0.681 5.000 4.320 -0.001 0.000 0.318 97 A C 0.506 178.027 177.584 -0.106 0.000 1.091 97 A CA -0.893 51.054 52.037 -0.150 0.000 0.763 97 A CB 0.492 19.119 19.000 -0.621 0.000 1.248 97 A HN 0.795 nan 8.150 nan 0.000 0.442 98 N N 0.664 119.402 118.700 0.062 0.000 2.741 98 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 98 N C 0.196 175.739 175.510 0.055 0.000 1.115 98 N CA 1.438 54.511 53.050 0.039 0.000 0.724 98 N CB -0.605 37.823 38.487 -0.099 0.000 1.090 98 N HN 0.868 nan 8.380 nan 0.000 0.558 99 D N -0.274 120.167 120.400 0.068 0.000 2.249 99 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 99 D C 0.206 176.542 176.300 0.060 0.000 0.962 99 D CA 0.967 54.998 54.000 0.051 0.000 0.860 99 D CB 0.225 41.053 40.800 0.047 0.000 0.955 99 D HN 0.201 nan 8.370 nan 0.000 0.505 100 S N -0.191 115.555 115.700 0.076 0.000 2.130 100 S HA 0.582 5.051 4.470 -0.001 0.000 0.165 100 S C -0.148 174.493 174.600 0.070 0.000 1.677 100 S CA 0.197 58.435 58.200 0.064 0.000 1.227 100 S CB -0.372 62.862 63.200 0.056 0.000 1.115 100 S HN 0.495 nan 8.310 nan 0.000 0.452 101 G N 2.636 111.485 108.800 0.082 0.000 2.758 101 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.686 101 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.686 101 G C -0.876 174.108 174.900 0.141 0.000 1.389 101 G CA -0.713 44.447 45.100 0.101 0.000 0.845 101 G HN 0.861 nan 8.290 nan 0.000 0.572 102 H N 1.752 120.863 119.070 0.067 0.000 2.604 102 H HA 0.690 5.245 4.556 -0.002 0.000 0.306 102 H C 0.830 176.221 175.328 0.104 0.000 1.075 102 H CA -0.089 56.024 56.048 0.108 0.000 1.357 102 H CB 0.496 30.324 29.762 0.111 0.000 1.426 102 H HN 0.560 nan 8.280 nan 0.000 0.470 103 R N 3.007 123.443 120.500 -0.107 0.000 2.888 103 R HA 0.300 4.640 4.340 -0.001 0.000 0.266 103 R C -0.981 175.348 176.300 0.048 0.000 1.020 103 R CA -1.104 54.919 56.100 -0.129 0.000 0.963 103 R CB 1.268 31.311 30.300 -0.427 0.000 1.197 103 R HN 0.678 nan 8.270 nan 0.000 0.481 104 H N 0.643 119.567 119.070 -0.243 0.000 2.467 104 H HA 0.393 4.948 4.556 -0.001 0.000 0.326 104 H C -0.754 174.403 175.328 -0.285 0.000 1.094 104 H CA -0.203 55.781 56.048 -0.107 0.000 1.253 104 H CB 0.621 30.360 29.762 -0.038 0.000 1.439 104 H HN 0.317 nan 8.280 nan 0.000 0.479 105 Y N 0.580 120.929 120.300 0.083 0.000 2.429 105 Y HA 0.425 4.974 4.550 -0.002 0.000 0.342 105 Y C 0.320 176.180 175.900 -0.067 0.000 1.004 105 Y CA -0.710 57.385 58.100 -0.008 0.000 1.075 105 Y CB 1.786 40.237 38.460 -0.015 0.000 1.214 105 Y HN 0.455 nan 8.280 nan 0.000 0.455 106 T N 4.863 119.444 114.554 0.045 0.000 2.809 106 T HA 0.473 4.822 4.350 -0.001 0.000 0.284 106 T C -0.666 174.003 174.700 -0.052 0.000 0.992 106 T CA -0.541 61.548 62.100 -0.017 0.000 0.957 106 T CB 0.496 69.351 68.868 -0.023 0.000 0.942 106 T HN 0.248 nan 8.240 nan 0.000 0.439 107 I N 3.431 123.956 120.570 -0.075 0.000 2.307 107 I HA 0.521 4.691 4.170 -0.001 0.000 0.289 107 I C 0.589 176.667 176.117 -0.066 0.000 1.021 107 I CA -0.959 60.290 61.300 -0.084 0.000 1.224 107 I CB 0.174 38.129 38.000 -0.075 0.000 1.376 107 I HN 0.659 nan 8.210 nan 0.000 0.470 108 A N 5.577 128.368 122.820 -0.049 0.000 2.312 108 A HA 0.938 5.257 4.320 -0.001 0.000 0.328 108 A C -0.222 177.348 177.584 -0.023 0.000 1.158 108 A CA -0.434 51.579 52.037 -0.040 0.000 0.821 108 A CB 1.307 20.290 19.000 -0.027 0.000 1.170 108 A HN 0.822 nan 8.150 nan 0.000 0.490 109 A N 0.886 123.689 122.820 -0.030 0.000 2.486 109 A HA 0.663 4.982 4.320 -0.001 0.000 0.300 109 A C -1.541 176.044 177.584 0.001 0.000 1.048 109 A CA -0.383 51.649 52.037 -0.009 0.000 0.696 109 A CB 1.335 20.298 19.000 -0.062 0.000 1.278 109 A HN 1.637 nan 8.150 nan 0.000 0.405 110 L N 2.717 123.977 121.223 0.063 0.000 2.343 110 L HA 0.708 5.047 4.340 -0.001 0.000 0.278 110 L C -1.453 175.514 176.870 0.162 0.000 0.996 110 L CA -0.269 54.621 54.840 0.083 0.000 0.831 110 L CB 1.138 43.246 42.059 0.082 0.000 1.232 110 L HN 0.622 nan 8.230 nan 0.000 0.413 111 L N 4.340 125.672 121.223 0.182 0.000 2.322 111 L HA 0.706 5.045 4.340 -0.001 0.000 0.281 111 L C -0.125 177.086 176.870 0.568 0.000 1.014 111 L CA -0.361 54.697 54.840 0.364 0.000 0.815 111 L CB 1.771 43.980 42.059 0.250 0.000 1.247 111 L HN 0.628 nan 8.230 nan 0.000 0.421 112 S N 2.096 118.101 115.700 0.508 0.000 2.634 112 S HA 0.467 4.936 4.470 -0.001 0.000 0.296 112 S C -2.039 172.509 174.600 -0.086 0.000 1.104 112 S CA -1.078 57.281 58.200 0.264 0.000 0.920 112 S CB 2.300 65.584 63.200 0.139 0.000 1.111 112 S HN 0.360 nan 8.310 nan 0.000 0.493 113 P HA -0.079 nan 4.420 nan 0.000 0.216 113 P C 0.087 177.238 177.300 -0.247 0.000 1.150 113 P CA 1.466 64.058 63.100 -0.846 0.000 0.843 113 P CB 0.033 31.374 31.700 -0.598 0.000 0.787 114 Y N -2.043 118.203 120.300 -0.091 0.000 2.636 114 Y HA 0.467 5.016 4.550 -0.001 0.000 0.260 114 Y C 0.626 176.586 175.900 0.101 0.000 1.177 114 Y CA -0.091 58.003 58.100 -0.010 0.000 1.209 114 Y CB 0.575 38.946 38.460 -0.148 0.000 1.166 114 Y HN -0.177 nan 8.280 nan 0.000 0.531 115 S N 0.074 115.958 115.700 0.308 0.000 2.537 115 S HA 0.633 5.103 4.470 -0.001 0.000 0.271 115 S C -1.736 173.006 174.600 0.236 0.000 1.148 115 S CA -0.536 57.779 58.200 0.193 0.000 0.868 115 S CB 0.716 63.970 63.200 0.091 0.000 1.115 115 S HN 0.200 nan 8.310 nan 0.000 0.461 116 Y N 0.141 120.471 120.300 0.049 0.000 2.597 116 Y HA 0.845 5.395 4.550 -0.001 0.000 0.340 116 Y C -0.556 175.353 175.900 0.015 0.000 1.097 116 Y CA -0.994 57.125 58.100 0.032 0.000 1.037 116 Y CB 1.152 39.608 38.460 -0.007 0.000 1.305 116 Y HN 0.520 nan 8.280 nan 0.000 0.463 117 S N 0.989 116.813 115.700 0.206 0.000 2.513 117 S HA 0.754 5.223 4.470 -0.001 0.000 0.299 117 S C -1.231 173.474 174.600 0.174 0.000 1.087 117 S CA -0.227 58.047 58.200 0.122 0.000 1.012 117 S CB 1.759 65.001 63.200 0.069 0.000 1.044 117 S HN 1.046 nan 8.310 nan 0.000 0.485 118 T N 2.471 117.108 114.554 0.139 0.000 2.912 118 T HA 0.719 5.068 4.350 -0.001 0.000 0.299 118 T C -1.295 173.437 174.700 0.052 0.000 1.052 118 T CA -0.264 61.897 62.100 0.100 0.000 0.996 118 T CB 1.508 70.453 68.868 0.129 0.000 1.070 118 T HN 0.697 nan 8.240 nan 0.000 0.465 119 T N 2.692 117.259 114.554 0.021 0.000 2.900 119 T HA 0.771 5.120 4.350 -0.001 0.000 0.295 119 T C -0.759 173.925 174.700 -0.026 0.000 1.044 119 T CA -0.723 61.379 62.100 0.002 0.000 0.995 119 T CB 1.652 70.522 68.868 0.002 0.000 1.072 119 T HN 0.855 nan 8.240 nan 0.000 0.473 120 A N 2.010 124.808 122.820 -0.038 0.000 2.276 120 A HA 0.723 5.042 4.320 -0.001 0.000 0.316 120 A C -0.378 177.182 177.584 -0.039 0.000 1.229 120 A CA -0.627 51.371 52.037 -0.065 0.000 0.851 120 A CB 0.480 19.423 19.000 -0.096 0.000 1.165 120 A HN 0.694 nan 8.150 nan 0.000 0.513 121 V N 3.403 123.294 119.914 -0.039 0.000 2.370 121 V HA 0.448 4.567 4.120 -0.001 0.000 0.283 121 V C -0.306 175.746 176.094 -0.070 0.000 1.023 121 V CA -0.452 61.823 62.300 -0.041 0.000 0.857 121 V CB 1.153 32.958 31.823 -0.030 0.000 0.985 121 V HN 0.596 nan 8.190 nan 0.000 0.443 122 V N 4.550 124.400 119.914 -0.107 0.000 2.444 122 V HA 0.715 4.834 4.120 -0.001 0.000 0.294 122 V C 0.139 176.120 176.094 -0.188 0.000 1.022 122 V CA -0.219 61.940 62.300 -0.235 0.000 0.850 122 V CB 1.681 33.362 31.823 -0.235 0.000 0.992 122 V HN 1.023 nan 8.190 nan 0.000 0.426 123 S N 0.000 115.577 115.700 -0.205 0.000 2.498 123 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 123 S CA 0.000 58.113 58.200 -0.146 0.000 1.107 123 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517